Natural Product: NPC476128

Natural Product ID:  NPC476128
Common Name:   2-(Methyldithio)Pyrimidine
IUPAC Name:   2-(methyldisulfanyl)pyrimidine
Synonyms:   2-(Methyldithio)Pyrimidine
Molecular Formula:   C5H6N2S2
Standard InCHIKey:  NZAUEHNRHSVOMQ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H6N2S2/c1-8-9-5-6-3-2-4-7-5/h2-4H,1H3
Canonical SMILES:  CSSc1ncccn1
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO13010 Allium stipitatum Species Amaryllidaceae Eukaryota PMID[19093848]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1177 Organism Mycobacterium phlei Mycobacterium phlei MIC = 16 ug/ml 20159656
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 2 ug/ml 20159656
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 4 ug/ml 20159656
NPT602 Organism Mycobacterium smegmatis Mycobacterium smegmatis MIC = 8 ug/ml 8523406
NPT1176 Organism Mycobacterium fortuitum Mycobacterium fortuitum MIC = 8 ug/ml 1956037
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 2 ug/ml 20061160

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC476128 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9213 High Similarity NPC326364
0.8416 Intermediate Similarity NPC222061
0.757 Intermediate Similarity NPC27699
0.7064 Intermediate Similarity NPC163105
0.6789 Remote Similarity NPC75844
0.6667 Remote Similarity NPC329046
0.661 Remote Similarity NPC68938
0.6091 Remote Similarity NPC9639
0.5965 Remote Similarity NPC174114
0.5965 Remote Similarity NPC87981
0.5965 Remote Similarity NPC326248
0.5965 Remote Similarity NPC187191
0.5913 Remote Similarity NPC273327
0.5887 Remote Similarity NPC84268
0.5763 Remote Similarity NPC155498
0.5726 Remote Similarity NPC111132
0.5726 Remote Similarity NPC473901
0.5726 Remote Similarity NPC248627
0.57 Remote Similarity NPC100312
0.5688 Remote Similarity NPC14223
0.568 Remote Similarity NPC189314
0.5678 Remote Similarity NPC18335

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC476128 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8557 High Similarity NPD9194 Approved
0.8557 High Similarity NPD9193 Approved
0.7732 Intermediate Similarity NPD8565 Clinical (unspecified phase)
0.757 Intermediate Similarity NPD8571 Phase 3
0.6949 Remote Similarity NPD420 Discontinued
0.6833 Remote Similarity NPD1734 Clinical (unspecified phase)
0.6789 Remote Similarity NPD8566 Approved
0.6748 Remote Similarity NPD2191 Discontinued
0.6637 Remote Similarity NPD9071 Phase 3
0.6484 Remote Similarity NPD3678 Phase 2
0.6378 Remote Similarity NPD1705 Discontinued
0.6341 Remote Similarity NPD306 Approved
0.6308 Remote Similarity NPD4763 Clinical (unspecified phase)
0.622 Remote Similarity NPD8832 Approved
0.6212 Remote Similarity NPD2602 Clinical (unspecified phase)
0.6139 Remote Similarity NPD8584 Approved
0.6107 Remote Similarity NPD1264 Phase 2
0.6074 Remote Similarity NPD4765 Approved
0.6074 Remote Similarity NPD4764 Approved
0.6016 Remote Similarity NPD9366 Approved
0.5985 Remote Similarity NPD2618 Phase 1
0.5909 Remote Similarity NPD9210 Phase 2
0.5833 Remote Similarity NPD162 Approved
0.5833 Remote Similarity NPD427 Approved
0.5833 Remote Similarity NPD426 Approved
0.5833 Remote Similarity NPD428 Approved
0.5822 Remote Similarity NPD491 Approved
0.58 Remote Similarity NPD4143 Clinical (unspecified phase)
0.5775 Remote Similarity NPD1988 Phase 1
0.5734 Remote Similarity NPD4709 Approved
0.5726 Remote Similarity NPD8861 Approved
0.5726 Remote Similarity NPD8862 Approved
0.5726 Remote Similarity NPD8859 Approved
0.5714 Remote Similarity NPD174 Discontinued
0.5693 Remote Similarity NPD799 Phase 1
0.568 Remote Similarity NPD8831 Approved
0.568 Remote Similarity NPD8833 Approved
0.5678 Remote Similarity NPD8836 Approved
0.5649 Remote Similarity NPD8826 Approved

Structure

External Identifiers

PubChem CID   12278995
ChEMBL   CHEMBL538438
ZINC  

Physicochemical Properties

Molecular Weight:  158.00
ALogP:  1.2835
MLogP:  1.57
XLogP:  1.511
# Rotatable Bonds:  3
Polar Surface Area:  76.38
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  9

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Similar NPs/Drugs